N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide

C16H16ClN3O2S — CID 139351110

IUPACN-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide
SMILESCOCc1nn(C)cc1C(=O)NCc1csc2ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3O2S/c1-20-7-13(14(19-20)8-22-2)16(21)18-6-10-9-23-15-4-3-11(17)5-12(10)15/h3-5,7,9H,6,8H2,1-2H3,(H,18,21)
InChIKeyOLLZMIQUCDKMPX-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.36
Rot. Bonds5

About N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide

N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 139351110) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide
PubChem CID139351110
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC NameN-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide
SMILESCOCc1nn(C)cc1C(=O)NCc1csc2ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3O2S/c1-20-7-13(14(19-20)8-22-2)16(21)18-6-10-9-23-15-4-3-11(17)5-12(10)15/h3-5,7,9H,6,8H2,1-2H3,(H,18,21)
InChIKeyOLLZMIQUCDKMPX-UHFFFAOYSA-N
XLogP3.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide (CID 139351110) is N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide is COCc1nn(C)cc1C(=O)NCc1csc2ccc(Cl)cc12.
What is the InChIKey of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is OLLZMIQUCDKMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-20-7-13(14(19-20)8-22-2)16(21)18-6-10-9-23-15-4-3-11(17)5-12(10)15/h3-5,7,9H,6,8H2,1-2H3,(H,18,21).
What are the key properties of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide?
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 349.84 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139351110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).